Showing Compound Card for Quercetin 3'-sulfate (CDB005193)

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Record Information
Version1.0
Created at2020-04-17 19:18:40 UTC
Updated at2020-11-18 16:39:30 UTC
CannabisDB IDCDB005193
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameQuercetin 3'-sulfate
DescriptionQuercetin 3'-sulfate belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Quercetin 3'-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Quercetin 3'-sulfate is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Quercetin 3'-sulfuric acidGenerator
Quercetin 3'-sulphateGenerator
Quercetin 3'-sulphuric acidGenerator
Quercetin 3'-O-sulfateHMDB
Quercetin 3'-O-sulphateHMDB
Quercetin-3'-sulfateMeSH
Chemical FormulaC15H10O10S
Average Molecular Weight382.3
Monoisotopic Molecular Weight381.9995
IUPAC Name[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid
Traditional Namequercetin 3'-O-sulfate
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1
InChI Identifier
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)
InChI KeyOSCLBBUATYLBQA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavonols
Alternative Parents
Substituents
  • 3-hydroxyflavone
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Phenylsulfate
  • Arylsulfate
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyran
  • Organic sulfuric acid or derivatives
  • Vinylogous acid
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.65ALOGPS
logP2.33ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.85 m³·mol⁻¹ChemAxon
Polarizability33.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSQuercetin 3'-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udr-0519000000-4445d6d46e7dd4ab81b5Spectrum
Predicted GC-MSQuercetin 3'-sulfate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4j-2064095000-71dfd01a4a9d14a0e4a1Spectrum
Predicted GC-MSQuercetin 3'-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-f7aea09f321be96fd71c2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0il9-0029000000-8ec913aa7706765580392017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fs9-7895000000-b87b6594b78a4715de8b2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-2b2dc9689c9ed7fe5c362017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-0139000000-6914305dc8466409f3222017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kai-4972000000-37d80dfccec136a315db2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-98320117bfe17b2bf88b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-1991b5b4a58e1ecea1e22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2903000000-d6227374bb87d9cad8d02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-359e2ccbd2701e1a3e422021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0529000000-eb5f962fe173bceaebb12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kui-1912000000-e54d066e3ec9ba116c132021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0041770
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029941
KNApSAcK IDC00004958
Chemspider ID24845008
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21676162
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available